GENERAL INFO

Title: 000258210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.41368908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9260 -1.8946 -0.6754 2.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1617 -99.6772 -101.9113 16.2873 -6.8094 -2.3351

JOB |

Energies

Energy Value Units
SCF Done: -1165.41373248 Eh
Zero-point correction 0.267881 Eh
Thermal correction to Energy 0.284068 Eh
Thermal correction to Enthalpy 0.285013 Eh
Thermal correction to Gibbs Free Energy 0.221979 Eh
Sum of electronic and zero-point Energies -1165.145851 Eh
Sum of electronic and thermal Energies -1165.129664 Eh
Sum of electronic and thermal Enthalpies -1165.128720 Eh
Sum of electronic and thermal Free Energies -1165.191753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9914 -1.2125 1.5653 2.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8313 -97.4111 -103.1493 -16.3723 2.5414 -0.3248

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